N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

C43H41F7N10O3 — CID 170110005

IUPACN-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cc(OCc3nnc(N[C@H](C)c4cc(F)cc(C(F)(F)F)c4)c4cc(N5CC6(COC6)C5)cnc34)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)cnc12
InChIInChI=1S/C43H41F7N10O3/c1-23(26-8-28(42(45,46)47)12-30(44)10-26)53-40-35-15-32(60-19-41(20-60)21-62-22-41)17-52-38(35)36(56-58-40)18-63-33-11-27(9-29(13-33)43(48,49)50)24(2)54-39-34-14-31(59-4-6-61-7-5-59)16-51-37(34)25(3)55-57-39/h8-17,23-24H,4-7,18-22H2,1-3H3,(H,53,58)(H,54,57)/t23-,24-/m1/s1
InChIKeyYVSNTPYLFVHOLQ-DNQXCXABSA-N
MW878.85 g/mol
LogP8.45
Rot. Bonds11

About N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110005) has the molecular formula C43H41F7N10O3 and a molecular weight of 878.85 g/mol. Its IUPAC name is N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
PubChem CID170110005
Molecular FormulaC43H41F7N10O3
Molecular Weight878.85 g/mol
Exact Mass878.33
IUPAC NameN-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cc(OCc3nnc(N[C@H](C)c4cc(F)cc(C(F)(F)F)c4)c4cc(N5CC6(COC6)C5)cnc34)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)cnc12
InChIInChI=1S/C43H41F7N10O3/c1-23(26-8-28(42(45,46)47)12-30(44)10-26)53-40-35-15-32(60-19-41(20-60)21-62-22-41)17-52-38(35)36(56-58-40)18-63-33-11-27(9-29(13-33)43(48,49)50)24(2)54-39-34-14-31(59-4-6-61-7-5-59)16-51-37(34)25(3)55-57-39/h8-17,23-24H,4-7,18-22H2,1-3H3,(H,53,58)(H,54,57)/t23-,24-/m1/s1
InChIKeyYVSNTPYLFVHOLQ-DNQXCXABSA-N
XLogP8.45
TPSA135.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.85
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine with MolForge

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Related Compounds

US11702418, Example 21-1
CID 156495983
N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(2-fluoro-5-methoxyphenyl)phthalazin-1-amine
CID 66731500
2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[3-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine
CID 117910507
2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine
CID 118162976
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(5-methoxypyrido[2,3-d]pyridazin-8-yl)-N-methylpiperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-morpholin-4-ylphthalazin-1-yl)piperidin-4-amine
CID 144749690
4-methyl-7-morpholin-4-yl-N-[1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 156495985
(1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine
CID 156527373
4-(aminomethyl)-N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-[3-(dimethylamino)-3-methylazetidin-1-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(oxetan-3-yloxy)phthalazin-1-amine;bis(N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine);N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
CID 159205089
4-(aminomethyl)-N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(oxetan-3-yloxy)phthalazin-1-amine;N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
CID 161160261
N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 163644846
4-(aminomethyl)-N-[(1R)-1-[3-(1,1-difluoroethyl)-2-methylphenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;4-[(dimethylamino)methyl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(oxetan-3-yloxy)phthalazin-1-amine;bis(N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine);N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167536217
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
CID 168954209

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (CID 170110005) is N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cc(OCc3nnc(N[C@H](C)c4cc(F)cc(C(F)(F)F)c4)c4cc(N5CC6(COC6)C5)cnc34)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)cnc12.
What is the InChIKey of N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is YVSNTPYLFVHOLQ-DNQXCXABSA-N. The full InChI is InChI=1S/C43H41F7N10O3/c1-23(26-8-28(42(45,46)47)12-30(44)10-26)53-40-35-15-32(60-19-41(20-60)21-62-22-41)17-52-38(35)36(56-58-40)18-63-33-11-27(9-29(13-33)43(48,49)50)24(2)54-39-34-14-31(59-4-6-61-7-5-59)16-51-37(34)25(3)55-57-39/h8-17,23-24H,4-7,18-22H2,1-3H3,(H,53,58)(H,54,57)/t23-,24-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 878.85 g/mol, XLogP of 8.45, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[[5-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyridazin-8-yl]methoxy]-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).